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atom_labels.h File Reference

Provides a way to map atom labels to their charges. The main procedure provided by this file is get_charge_int_from_atom_label(). More...

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Functions

int get_charge_int_from_atom_label (const char *atomLabel)
 
int get_atom_label_from_charge_int (int charge, char *atomLabelString, size_t bufferSize)
 

Detailed Description

Provides a way to map atom labels to their charges. The main procedure provided by this file is get_charge_int_from_atom_label().

Author
: Elias Rudberg responsible

Function Documentation

◆ get_atom_label_from_charge_int()

int get_atom_label_from_charge_int ( int  charge,
char *  atomLabelString,
size_t  bufferSize 
)

◆ get_charge_int_from_atom_label()

int get_charge_int_from_atom_label ( const char *  atomLabel)